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srDFT_G2/G09/Large_core/Molecules/vtz/NaCl.out
eginer 429b6f404d re-added Large_core
2019-03-28 15:06:14 +01:00

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Entering Gaussian System, Link 0=g09
Input=NaCl.inp
Output=NaCl.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193068.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193069.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 04:29:40 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Na
Cl 1 NaCl
Variables:
NaCl 2.36076
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 23 35
AtmWgt= 22.9897697 34.9688527
NucSpn= 3 3
AtZEff= 0.0000000 0.0000000
NQMom= 10.4000000 -8.1650000
NMagM= 2.2175200 0.8218740
AtZNuc= 11.0000000 17.0000000
Leave Link 101 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 11 0 0.000000 0.000000 0.000000
2 17 0 0.000000 0.000000 2.360764
---------------------------------------------------------------------
Stoichiometry ClNa
Framework group C*V[C*(NaCl)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 11 0 0.000000 0.000000 -1.433321
2 17 0 0.000000 0.000000 0.927443
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350
Leave Link 202 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 26 primitive shells out of 125 were deleted.
AO basis set (Overlap normalization):
Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981
0.4230000000D+06 0.1806633663D-04
0.6334000000D+05 0.1404653610D-03
0.1441000000D+05 0.7386234306D-03
0.4077000000D+04 0.3112606613D-02
0.1328000000D+04 0.1121093439D-01
0.4786000000D+03 0.3529193050D-01
0.1862000000D+03 0.9601527433D-01
0.7692000000D+02 0.2137976842D+00
0.3332000000D+02 0.3488089869D+00
0.1500000000D+02 0.3247361511D+00
0.6869000000D+01 0.1126787738D+00
0.2683000000D+01 0.6708051710D-02
Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 -2.708584379981
0.1441000000D+05 0.1412362109D-05
0.1328000000D+04 -0.1329351083D-05
0.4786000000D+03 -0.2421566066D-03
0.1862000000D+03 -0.1498404072D-02
0.7692000000D+02 -0.9903755099D-02
0.3332000000D+02 -0.3757682336D-01
0.1500000000D+02 -0.1008063813D+00
0.6869000000D+01 -0.1978746630D-01
0.2683000000D+01 0.4137681560D+00
0.1109000000D+01 0.6841266772D+00
Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 -2.708584379981
0.1328000000D+04 0.3268366361D-05
0.4786000000D+03 -0.8866438771D-05
0.7692000000D+02 -0.2997176206D-03
0.3332000000D+02 -0.5982616368D-03
0.1500000000D+02 -0.2569340336D-02
0.6869000000D+01 0.9374788683D-03
0.2683000000D+01 -0.1634511811D-02
0.1109000000D+01 -0.2472541237D-01
0.6015000000D-01 0.1007247249D+01
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.708584379981
0.4540000000D+00 0.1000000000D+01
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.708584379981
0.2382000000D-01 0.1000000000D+01
Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 -2.708584379981
0.2433000000D+03 0.2245300678D-02
0.5739000000D+02 0.1741063875D-01
0.1810000000D+02 0.7746117816D-01
0.6575000000D+01 0.2192470596D+00
0.2521000000D+01 0.3787666021D+00
0.9607000000D+00 0.3952199963D+00
0.3512000000D+00 0.1605649911D+00
Atom Na1 Shell 7 P 7 bf 9 - 11 0.000000000000 0.000000000000 -2.708584379981
0.5739000000D+02 -0.1016218231D-03
0.1810000000D+02 -0.4568732466D-03
0.6575000000D+01 -0.4473652440D-02
0.2521000000D+01 -0.5107454228D-02
0.9607000000D+00 -0.3275057616D-01
0.3512000000D+00 -0.1846024484D-01
0.9827000000D-01 0.1019243986D+01
Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.708584379981
0.3734000000D-01 0.1000000000D+01
Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.708584379981
0.1500000000D-01 0.1000000000D+01
Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.708584379981
0.1367000000D+00 0.1000000000D+01
Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.708584379981
0.6360000000D-01 0.1000000000D+01
Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 -2.708584379981
0.1397000000D+00 0.1000000000D+01
Atom Cl2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 1.752613422340
0.4561000000D+06 0.4932294768D-04
0.6833000000D+05 0.3832079673D-03
0.1555000000D+05 0.2009478156D-02
0.4405000000D+04 0.8389501239D-02
0.1439000000D+04 0.2948439505D-01
0.5204000000D+03 0.8787599479D-01
0.2031000000D+03 0.2115897588D+00
0.8396000000D+02 0.3656115543D+00
0.3620000000D+02 0.3412463497D+00
0.1583000000D+02 0.1021625703D+00
0.6334000000D+01 0.2142499488D-02
Atom Cl2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 1.752613422340
0.4405000000D+04 -0.2217479249D-05
0.1439000000D+04 -0.1711897081D-03
0.5204000000D+03 -0.1279228461D-02
0.2031000000D+03 -0.9329562653D-02
0.8396000000D+02 -0.3989100624D-01
0.3620000000D+02 -0.1055360847D+00
0.1583000000D+02 0.9362024461D-02
0.6334000000D+01 0.5105111402D+00
0.2694000000D+01 0.5731507365D+00
Atom Cl2 Shell 15 S 8 bf 37 - 37 0.000000000000 0.000000000000 1.752613422340
0.1439000000D+04 0.4039492452D-05
0.2031000000D+03 0.2124817652D-03
0.8396000000D+02 0.8594844525D-03
0.3620000000D+02 0.4632481592D-02
0.1583000000D+02 0.4473434898D-03
0.6334000000D+01 -0.7384382448D-01
0.2694000000D+01 -0.3622719942D+00
0.4313000000D+00 0.1166203372D+01
Atom Cl2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 1.752613422340
0.9768000000D+00 0.1000000000D+01
Atom Cl2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 1.752613422340
0.1625000000D+00 0.1000000000D+01
Atom Cl2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 1.752613422340
0.6633000000D+03 0.2472064025D-02
0.1568000000D+03 0.1975502338D-01
0.4998000000D+02 0.9099173548D-01
0.1842000000D+02 0.2631878341D+00
0.7240000000D+01 0.4490780732D+00
0.2922000000D+01 0.3601830723D+00
Atom Cl2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 1.752613422340
0.1568000000D+03 0.3034278089D-04
0.4998000000D+02 -0.1224758259D-02
0.1842000000D+02 -0.6014297716D-02
0.7240000000D+01 -0.2764013227D-01
0.2922000000D+01 0.4351056122D-03
0.3818000000D+00 0.1003072725D+01
Atom Cl2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 1.752613422340
0.1022000000D+01 0.1000000000D+01
Atom Cl2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 1.752613422340
0.1301000000D+00 0.1000000000D+01
Atom Cl2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 1.752613422340
0.1046000000D+01 0.1000000000D+01
Atom Cl2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 1.752613422340
0.3440000000D+00 0.1000000000D+01
Atom Cl2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 1.752613422340
0.7060000000D+00 0.1000000000D+01
There are 36 symmetry adapted cartesian basis functions of A1 symmetry.
There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
There are 18 symmetry adapted cartesian basis functions of B1 symmetry.
There are 18 symmetry adapted cartesian basis functions of B2 symmetry.
There are 30 symmetry adapted basis functions of A1 symmetry.
There are 6 symmetry adapted basis functions of A2 symmetry.
There are 16 symmetry adapted basis functions of B1 symmetry.
There are 16 symmetry adapted basis functions of B2 symmetry.
68 basis functions, 197 primitive gaussians, 78 cartesian basis functions
14 alpha electrons 14 beta electrons
nuclear repulsion energy 41.9169936609 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 68 RedAO= T EigKep= 8.76D-03 NBF= 30 6 16 16
NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 30 6 16 16
Leave Link 302 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.50D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -620.824408956473
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI)
(PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (SG) (SG)
(PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
(PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI)
(PI) (SG) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Wed Mar 27 04:29:40 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4812688.
IVT= 37918 IEndB= 37918 NGot= 33554432 MDV= 32078885
LenX= 32078885 LenY= 32072360
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -621.400748040862
DIIS: error= 6.96D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -621.400748040862 IErMin= 1 ErrMin= 6.96D-02
ErrMax= 6.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 1.66D-01
IDIUse=3 WtCom= 3.04D-01 WtEn= 6.96D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.293 Goal= None Shift= 0.000
GapD= 0.293 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.25D-03 MaxDP=7.69D-02 OVMax= 7.06D-02
Cycle 2 Pass 1 IDiag 1:
E= -621.428132097085 Delta-E= -0.027384056223 Rises=F Damp=T
DIIS: error= 3.67D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -621.428132097085 IErMin= 2 ErrMin= 3.67D-02
ErrMax= 3.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-02 BMatP= 1.66D-01
IDIUse=3 WtCom= 6.33D-01 WtEn= 3.67D-01
Coeff-Com: -0.949D+00 0.195D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.601D+00 0.160D+01
Gap= 0.339 Goal= None Shift= 0.000
RMSDP=1.81D-03 MaxDP=3.49D-02 DE=-2.74D-02 OVMax= 2.11D-02
Cycle 3 Pass 1 IDiag 1:
E= -621.453475991963 Delta-E= -0.025343894878 Rises=F Damp=F
DIIS: error= 1.18D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -621.453475991963 IErMin= 3 ErrMin= 1.18D-03
ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-05 BMatP= 4.20D-02
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02
Coeff-Com: -0.121D+00 0.239D+00 0.881D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.119D+00 0.236D+00 0.883D+00
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=9.60D-05 MaxDP=1.08D-03 DE=-2.53D-02 OVMax= 2.03D-03
Cycle 4 Pass 1 IDiag 1:
E= -621.453536627745 Delta-E= -0.000060635782 Rises=F Damp=F
DIIS: error= 1.55D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -621.453536627745 IErMin= 4 ErrMin= 1.55D-04
ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 9.21D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03
Coeff-Com: 0.101D-01-0.223D-01-0.118D+00 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.101D-01-0.223D-01-0.117D+00 0.113D+01
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=2.71D-05 MaxDP=3.84D-04 DE=-6.06D-05 OVMax= 9.37D-04
Cycle 5 Pass 1 IDiag 1:
E= -621.453538870288 Delta-E= -0.000002242542 Rises=F Damp=F
DIIS: error= 3.25D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -621.453538870288 IErMin= 5 ErrMin= 3.25D-05
ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-08 BMatP= 1.14D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.119D-03 0.367D-03 0.138D-01-0.276D+00 0.126D+01
Coeff: 0.119D-03 0.367D-03 0.138D-01-0.276D+00 0.126D+01
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=9.48D-06 MaxDP=1.64D-04 DE=-2.24D-06 OVMax= 3.72D-04
Cycle 6 Pass 1 IDiag 1:
E= -621.453539071603 Delta-E= -0.000000201315 Rises=F Damp=F
DIIS: error= 1.14D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -621.453539071603 IErMin= 6 ErrMin= 1.14D-05
ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 6.14D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.344D-03 0.844D-03 0.661D-02-0.717D-01 0.544D-01 0.101D+01
Coeff: -0.344D-03 0.844D-03 0.661D-02-0.717D-01 0.544D-01 0.101D+01
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=2.33D-06 MaxDP=4.45D-05 DE=-2.01D-07 OVMax= 9.39D-05
Cycle 7 Pass 1 IDiag 1:
E= -621.453539082534 Delta-E= -0.000000010931 Rises=F Damp=F
DIIS: error= 2.05D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -621.453539082534 IErMin= 7 ErrMin= 2.05D-06
ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 3.19D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.122D-03-0.309D-03-0.225D-02 0.303D-01-0.934D-01-0.150D+00
Coeff-Com: 0.122D+01
Coeff: 0.122D-03-0.309D-03-0.225D-02 0.303D-01-0.934D-01-0.150D+00
Coeff: 0.122D+01
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=6.70D-07 MaxDP=1.32D-05 DE=-1.09D-08 OVMax= 2.56D-05
Cycle 8 Pass 1 IDiag 1:
E= -621.453539083214 Delta-E= -0.000000000680 Rises=F Damp=F
DIIS: error= 3.97D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -621.453539083214 IErMin= 8 ErrMin= 3.97D-07
ErrMax= 3.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-12 BMatP= 2.05D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.185D-05 0.995D-05 0.199D-03-0.280D-02 0.135D-01-0.463D-02
Coeff-Com: -0.202D+00 0.120D+01
Coeff: -0.185D-05 0.995D-05 0.199D-03-0.280D-02 0.135D-01-0.463D-02
Coeff: -0.202D+00 0.120D+01
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=8.82D-08 MaxDP=1.47D-06 DE=-6.80D-10 OVMax= 3.12D-06
Cycle 9 Pass 1 IDiag 1:
E= -621.453539083225 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 5.46D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -621.453539083225 IErMin= 9 ErrMin= 5.46D-08
ErrMax= 5.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 3.58D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.173D-05 0.246D-05-0.331D-04 0.402D-03-0.267D-02 0.329D-02
Coeff-Com: 0.481D-01-0.413D+00 0.136D+01
Coeff: -0.173D-05 0.246D-05-0.331D-04 0.402D-03-0.267D-02 0.329D-02
Coeff: 0.481D-01-0.413D+00 0.136D+01
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=1.55D-08 MaxDP=3.01D-07 DE=-1.18D-11 OVMax= 6.54D-07
Cycle 10 Pass 1 IDiag 1:
E= -621.453539083226 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 6.84D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -621.453539083226 IErMin=10 ErrMin= 6.84D-09
ErrMax= 6.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-15 BMatP= 1.13D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.720D-06-0.149D-05-0.701D-06 0.405D-04-0.472D-05-0.623D-03
Coeff-Com: -0.153D-02 0.385D-01-0.285D+00 0.125D+01
Coeff: 0.720D-06-0.149D-05-0.701D-06 0.405D-04-0.472D-05-0.623D-03
Coeff: -0.153D-02 0.385D-01-0.285D+00 0.125D+01
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=2.44D-09 MaxDP=4.09D-08 DE=-6.82D-13 OVMax= 9.89D-08
SCF Done: E(ROHF) = -621.453539083 A.U. after 10 cycles
NFock= 10 Conv=0.24D-08 -V/T= 1.9999
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 6.215026230719D+02 PE=-1.570713558467D+03 EE= 2.858404026512D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 04:29:42 2019, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.50D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 4.02D-04
Largest core mixing into a valence orbital is 3.63D-04
Largest valence mixing into a core orbital is 4.02D-04
Largest core mixing into a valence orbital is 3.63D-04
Range of M.O.s used for correlation: 11 68
NBasis= 68 NAE= 14 NBE= 14 NFC= 10 NFV= 0
NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54
Singles contribution to E2= -0.1426006656D-15
Leave Link 801 at Wed Mar 27 04:29:43 2019, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33209655
LASXX= 93557 LTotXX= 93557 LenRXX= 93557
LTotAB= 100125 MaxLAS= 714792 LenRXY= 714792
NonZer= 754928 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2381213
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 4 LenV= 33209655
LASXX= 93557 LTotXX= 93557 LenRXX= 714792
LTotAB= 86707 MaxLAS= 714792 LenRXY= 86707
NonZer= 754928 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2374363
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1013497908D-01 E2= -0.2519545025D-01
alpha-beta T2 = 0.5506266465D-01 E2= -0.1504489111D+00
beta-beta T2 = 0.1013497908D-01 E2= -0.2519545025D-01
ANorm= 0.1036982460D+01
E2 = -0.2008398116D+00 EUMP2 = -0.62165437889481D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.62145353908D+03 E(PMP2)= -0.62165437889D+03
Leave Link 804 at Wed Mar 27 04:29:46 2019, MaxMem= 33554432 cpu: 2.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 10 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4701513.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.22710972D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 4.3516486D-02 conv= 1.00D-05.
RLE energy= -0.1956101574
E3= -0.17341503D-01 EROMP3= -0.62167172040D+03
E4(SDQ)= 0.10501423D-02 ROMP4(SDQ)= -0.62167067026D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.19547034 E(Corr)= -621.64900943
NORM(A)= 0.10347710D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.5892369D-01 conv= 1.00D-05.
RLE energy= -0.2069205863
DE(Corr)= -0.21264070 E(CORR)= -621.66617978 Delta=-1.72D-02
NORM(A)= 0.10387946D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 7.6948929D-02 conv= 1.00D-05.
RLE energy= -0.2103019034
DE(Corr)= -0.21480738 E(CORR)= -621.66834646 Delta=-2.17D-03
NORM(A)= 0.10402771D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.2003651D-02 conv= 1.00D-05.
RLE energy= -0.2163905803
DE(Corr)= -0.21544024 E(CORR)= -621.66897933 Delta=-6.33D-04
NORM(A)= 0.10430061D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.8739937D-03 conv= 1.00D-05.
RLE energy= -0.2158049574
DE(Corr)= -0.21668696 E(CORR)= -621.67022604 Delta=-1.25D-03
NORM(A)= 0.10428086D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 7.5267801D-03 conv= 1.00D-05.
RLE energy= -0.2167694981
DE(Corr)= -0.21657899 E(CORR)= -621.67011807 Delta= 1.08D-04
NORM(A)= 0.10432801D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.5764908D-04 conv= 1.00D-05.
RLE energy= -0.2167660661
DE(Corr)= -0.21676625 E(CORR)= -621.67030533 Delta=-1.87D-04
NORM(A)= 0.10432874D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.4346185D-04 conv= 1.00D-05.
RLE energy= -0.2167654414
DE(Corr)= -0.21676621 E(CORR)= -621.67030529 Delta= 4.40D-08
NORM(A)= 0.10432884D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.0819835D-04 conv= 1.00D-05.
RLE energy= -0.2167661399
DE(Corr)= -0.21676605 E(CORR)= -621.67030513 Delta= 1.58D-07
NORM(A)= 0.10432886D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.0789527D-05 conv= 1.00D-05.
RLE energy= -0.2167660570
DE(Corr)= -0.21676607 E(CORR)= -621.67030515 Delta=-1.90D-08
NORM(A)= 0.10432886D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.8569354D-05 conv= 1.00D-05.
RLE energy= -0.2167661359
DE(Corr)= -0.21676612 E(CORR)= -621.67030520 Delta=-5.47D-08
NORM(A)= 0.10432885D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.4873725D-06 conv= 1.00D-05.
RLE energy= -0.2167661327
DE(Corr)= -0.21676613 E(CORR)= -621.67030521 Delta=-6.59D-09
NORM(A)= 0.10432885D+01
CI/CC converged in 12 iterations to DelEn=-6.59D-09 Conv= 1.00D-07 ErrA1= 6.49D-06 Conv= 1.00D-05
Largest amplitude= 3.26D-02
Time for triples= 66.92 seconds.
T4(CCSD)= -0.81560052D-02
T5(CCSD)= 0.50894921D-04
CCSD(T)= -0.62167841032D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 04:36:10 2019, MaxMem= 33554432 cpu: 72.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI)
(DLTA) (DLTA) (SG) (DLTA) (DLTA) (PHI) (PHI) (SG)
(PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI)
(PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI)
(PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG)
(SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -104.69967 -40.50010 -10.42558 -7.89175 -7.89149
Alpha occ. eigenvalues -- -7.89149 -2.82159 -1.54439 -1.54439 -1.54411
Alpha occ. eigenvalues -- -0.93985 -0.36786 -0.35140 -0.35140
Alpha virt. eigenvalues -- -0.01677 0.02422 0.02422 0.04354 0.08663
Alpha virt. eigenvalues -- 0.08663 0.09976 0.14026 0.16297 0.16297
Alpha virt. eigenvalues -- 0.20256 0.20256 0.23733 0.30371 0.30371
Alpha virt. eigenvalues -- 0.35957 0.48209 0.48209 0.50033 0.50033
Alpha virt. eigenvalues -- 0.50973 0.53663 0.53663 0.54662 0.54662
Alpha virt. eigenvalues -- 0.55875 0.59389 0.59389 0.67777 0.67777
Alpha virt. eigenvalues -- 0.83109 0.83801 0.83801 0.93494 1.04268
Alpha virt. eigenvalues -- 1.04268 1.42474 1.79182 2.39222 2.39222
Alpha virt. eigenvalues -- 2.46618 2.46618 2.49349 2.52818 2.52818
Alpha virt. eigenvalues -- 2.54920 2.54920 2.62194 2.65552 2.65552
Alpha virt. eigenvalues -- 2.75627 2.75627 2.94798 5.70142
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.69967 -40.50010 -10.42558 -7.89175 -7.89149
1 1 Na 1S 0.00000 0.99974 0.00000 -0.00002 0.00000
2 2S 0.00000 0.00092 -0.00008 -0.00013 0.00000
3 3S 0.00005 0.00005 -0.00110 -0.00197 0.00000
4 4S -0.00001 0.00017 0.00011 0.00058 0.00000
5 5S 0.00000 -0.00001 0.00006 0.00025 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.00002
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.00011 -0.00006 0.00008 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00004 0.00008 -0.00087 -0.00223 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00040
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00001 -0.00002 -0.00037 0.00005 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00007
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00001 0.00012 -0.00011 0.00000
18 10D 0 0.00002 0.00003 -0.00032 -0.00171 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00023
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00001 0.00001 -0.00035 -0.00025 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00055
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00001 0.00002 -0.00015 -0.00110 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00002
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Cl 1S 0.99953 0.00000 -0.28121 -0.00038 0.00000
36 2S 0.00198 0.00001 0.97814 0.00120 0.00000
37 3S 0.00020 0.00001 -0.00844 -0.00085 0.00000
38 4S -0.00042 0.00000 0.07993 -0.00018 0.00000
39 5S -0.00015 -0.00008 0.00476 0.00357 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00000 0.97306
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ -0.00002 0.00000 -0.00107 0.97290 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.00573
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ -0.00001 0.00003 0.00014 -0.00643 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.05822
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00001 -0.00001 -0.00031 0.05869 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00228
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00004 0.00003 -0.00092 0.00072 0.00000
52 10D 0 0.00000 0.00000 -0.00001 -0.00031 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00011
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 -0.00001 -0.00001 0.00020 0.00056 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 -0.00003 -0.00001 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00002
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -7.89149 -2.82159 -1.54439 -1.54439 -1.54411
1 1 Na 1S 0.00000 -0.24535 0.00000 0.00000 -0.00438
2 2S 0.00000 0.81908 0.00000 0.00000 0.01964
3 3S 0.00000 -0.00047 0.00000 0.00000 -0.01417
4 4S 0.00000 0.24738 0.00000 0.00000 -0.00213
5 5S 0.00000 -0.00038 0.00000 0.00000 0.00409
6 6PX 0.00000 0.00000 0.99952 0.00000 0.00000
7 6PY -0.00002 0.00000 0.00000 0.99952 0.00000
8 6PZ 0.00000 -0.01555 0.00000 0.00000 0.99825
9 7PX 0.00000 0.00000 0.00152 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00152 0.00000
11 7PZ 0.00000 -0.00589 0.00000 0.00000 -0.00765
12 8PX 0.00000 0.00000 0.00128 0.00000 0.00000
13 8PY -0.00040 0.00000 0.00000 0.00128 0.00000
14 8PZ 0.00000 0.00152 0.00000 0.00000 0.00131
15 9PX 0.00000 0.00000 -0.00059 0.00000 0.00000
16 9PY 0.00007 0.00000 0.00000 -0.00059 0.00000
17 9PZ 0.00000 -0.00039 0.00000 0.00000 -0.00008
18 10D 0 0.00000 -0.00309 0.00000 0.00000 -0.01090
19 10D+1 0.00000 0.00000 -0.00600 0.00000 0.00000
20 10D-1 0.00023 0.00000 0.00000 -0.00600 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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39 5S 0.00000 0.00627 0.00000 0.00000 0.02017
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47 8PY 0.05822 0.00000 0.00000 0.00024 0.00000
48 8PZ 0.00000 0.00024 0.00000 0.00000 -0.00272
49 9PX 0.00000 0.00000 0.00074 0.00000 0.00000
50 9PY 0.00228 0.00000 0.00000 0.00074 0.00000
51 9PZ 0.00000 -0.00263 0.00000 0.00000 -0.00766
52 10D 0 0.00000 0.00013 0.00000 0.00000 0.00143
53 10D+1 0.00000 0.00000 -0.00014 0.00000 0.00000
54 10D-1 -0.00011 0.00000 0.00000 -0.00014 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00115 0.00000 0.00000 0.00222
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64 12F-1 0.00002 0.00000 0.00000 0.00033 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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O O O O V
Eigenvalues -- -0.93985 -0.36786 -0.35140 -0.35140 -0.01677
1 1 Na 1S 0.00573 -0.01632 0.00000 0.00000 0.01680
2 2S -0.02320 0.06975 0.00000 0.00000 -0.07873
3 3S 0.04731 -0.18928 0.00000 0.00000 -0.01793
4 4S -0.01462 0.05344 0.00000 0.00000 -0.07339
5 5S -0.00186 0.04484 0.00000 0.00000 0.89197
6 6PX 0.00000 0.00000 -0.02950 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.02950 0.00000
8 6PZ -0.05616 0.08359 0.00000 0.00000 0.06237
9 7PX 0.00000 0.00000 0.03599 0.00000 0.00000
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11 7PZ 0.03485 -0.08789 0.00000 0.00000 -0.06890
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38 4S 0.06580 0.00938 0.00000 0.00000 -0.00465
39 5S 0.39056 0.08131 0.00000 0.00000 -0.06511
40 6PX 0.00000 0.00000 -0.24503 0.00000 0.00000
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42 6PZ 0.00595 -0.24286 0.00000 0.00000 -0.02721
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46 8PX 0.00000 0.00000 0.23981 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.23981 0.00000
48 8PZ -0.00247 0.23601 0.00000 0.00000 0.02847
49 9PX 0.00000 0.00000 0.37383 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.37383 0.00000
51 9PZ 0.00555 0.34051 0.00000 0.00000 0.07029
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53 10D+1 0.00000 0.00000 -0.00431 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 -0.00431 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00505 -0.01760 0.00000 0.00000 0.00214
58 11D+1 0.00000 0.00000 -0.01355 0.00000 0.00000
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 12F 0 -0.00142 0.00368 0.00000 0.00000 0.00053
63 12F+1 0.00000 0.00000 0.00267 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00267 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.02422 0.02422 0.04354 0.08663 0.08663
1 1 Na 1S 0.00000 0.00000 0.01322 0.00000 0.00000
2 2S 0.00000 0.00000 -0.05650 0.00000 0.00000
3 3S 0.00000 0.00000 0.14209 0.00000 0.00000
4 4S 0.00000 0.00000 -0.05319 0.00000 0.00000
5 5S 0.00000 0.00000 0.16879 0.00000 0.00000
6 6PX 0.00000 -0.03621 0.00000 -0.08652 0.00000
7 6PY -0.03621 0.00000 0.00000 0.00000 -0.08652
8 6PZ 0.00000 0.00000 0.01936 0.00000 0.00000
9 7PX 0.00000 0.11187 0.00000 -0.13619 0.00000
10 7PY 0.11187 0.00000 0.00000 0.00000 -0.13619
11 7PZ 0.00000 0.00000 -0.03978 0.00000 0.00000
12 8PX 0.00000 -0.23213 0.00000 1.68238 0.00000
13 8PY -0.23213 0.00000 0.00000 0.00000 1.68238
14 8PZ 0.00000 0.00000 -0.82862 0.00000 0.00000
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16 9PY 1.12428 0.00000 0.00000 0.00000 -1.22797
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12F-1 -0.00279 0.00000 0.00000 0.00000 0.01024
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Cl 1S 0.00000 0.00000 -0.00823 0.00000 0.00000
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39 5S 0.00000 0.00000 0.18688 0.00000 0.00000
40 6PX 0.00000 0.02213 0.00000 0.01951 0.00000
41 6PY 0.02213 0.00000 0.00000 0.00000 0.01951
42 6PZ 0.00000 0.00000 -0.00823 0.00000 0.00000
43 7PX 0.00000 -0.03981 0.00000 -0.03144 0.00000
44 7PY -0.03981 0.00000 0.00000 0.00000 -0.03144
45 7PZ 0.00000 0.00000 0.04212 0.00000 0.00000
46 8PX 0.00000 -0.02409 0.00000 -0.02199 0.00000
47 8PY -0.02409 0.00000 0.00000 0.00000 -0.02199
48 8PZ 0.00000 0.00000 0.00372 0.00000 0.00000
49 9PX 0.00000 -0.04325 0.00000 -0.06123 0.00000
50 9PY -0.04325 0.00000 0.00000 0.00000 -0.06123
51 9PZ 0.00000 0.00000 -0.12256 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00138 0.00000 0.00000
53 10D+1 0.00000 -0.00012 0.00000 -0.00437 0.00000
54 10D-1 -0.00012 0.00000 0.00000 0.00000 -0.00437
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00347 0.00000 0.00000
58 11D+1 0.00000 -0.00251 0.00000 -0.01028 0.00000
59 11D-1 -0.00251 0.00000 0.00000 0.00000 -0.01028
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00011 0.00000 0.00000
63 12F+1 0.00000 -0.00079 0.00000 0.00016 0.00000
64 12F-1 -0.00079 0.00000 0.00000 0.00000 0.00016
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.09976 0.14026 0.16297 0.16297 0.20256
1 1 Na 1S 0.02253 0.03963 0.00000 0.00000 0.00000
2 2S -0.02905 -0.09335 0.00000 0.00000 0.00000
3 3S 1.38049 1.82188 0.00000 0.00000 0.00000
4 4S -0.14795 -0.22245 0.00000 0.00000 0.00000
5 5S -1.36796 -1.32169 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.02739
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.07311 0.03999 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.04614
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.13525 -0.35850 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 1.17981 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 1.17981 0.00000
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38 4S 0.01162 -0.00361 0.00000 0.00000 0.00000
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42 6PZ 0.00201 -0.05267 0.00000 0.00000 0.00000
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47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00117 0.05798 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.55877
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.17896 0.27400 0.00000 0.00000 0.00000
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53 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01404
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.01102 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.01102 0.00000
57 11D 0 -0.01688 -0.01946 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01741
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.01331 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.01331 0.00000
62 12F 0 0.00072 0.00340 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00315
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 -0.00202 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 -0.00202 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.20256 0.23733 0.30371 0.30371 0.35957
1 1 Na 1S 0.00000 0.01290 0.00000 0.00000 0.01792
2 2S 0.00000 -0.04531 0.00000 0.00000 -0.02916
3 3S 0.00000 0.30085 0.00000 0.00000 1.17062
4 4S 0.00000 -0.07865 0.00000 0.00000 -0.11498
5 5S 0.00000 0.31168 0.00000 0.00000 -0.45282
6 6PX 0.00000 0.00000 0.20508 0.00000 0.00000
7 6PY -0.02739 0.00000 0.00000 0.20508 0.00000
8 6PZ 0.00000 0.02281 0.00000 0.00000 -0.16418
9 7PX 0.00000 0.00000 -1.79427 0.00000 0.00000
10 7PY -0.04614 0.00000 0.00000 -1.79427 0.00000
11 7PZ 0.00000 -0.64783 0.00000 0.00000 1.99045
12 8PX 0.00000 0.00000 1.94136 0.00000 0.00000
13 8PY 0.72222 0.00000 0.00000 1.94136 0.00000
14 8PZ 0.00000 1.96181 0.00000 0.00000 -1.24352
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16 9PY -0.27311 0.00000 0.00000 -0.77845 0.00000
17 9PZ 0.00000 -0.68789 0.00000 0.00000 0.39493
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25 11D-1 1.32700 0.00000 0.00000 -0.15790 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.02582 0.00000 0.00000 0.03357
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30 12F-1 -0.04151 0.00000 0.00000 0.00919 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 2S 0.00000 0.13258 0.00000 0.00000 0.08674
37 3S 0.00000 0.03342 0.00000 0.00000 -0.06433
38 4S 0.00000 -0.04255 0.00000 0.00000 -0.02371
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41 6PY 0.06742 0.00000 0.00000 -0.01259 0.00000
42 6PZ 0.00000 -0.00056 0.00000 0.00000 -0.04572
43 7PX 0.00000 0.00000 0.03069 0.00000 0.00000
44 7PY -0.03831 0.00000 0.00000 0.03069 0.00000
45 7PZ 0.00000 -0.01619 0.00000 0.00000 -0.03867
46 8PX 0.00000 0.00000 0.01311 0.00000 0.00000
47 8PY -0.08957 0.00000 0.00000 0.01311 0.00000
48 8PZ 0.00000 0.00456 0.00000 0.00000 0.06964
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50 9PY -0.55877 0.00000 0.00000 0.02352 0.00000
51 9PZ 0.00000 -0.05258 0.00000 0.00000 0.79392
52 10D 0 0.00000 -0.02694 0.00000 0.00000 0.03667
53 10D+1 0.00000 0.00000 0.01670 0.00000 0.00000
54 10D-1 -0.01404 0.00000 0.00000 0.01670 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.04312 0.00000 0.00000 0.00008
58 11D+1 0.00000 0.00000 0.04369 0.00000 0.00000
59 11D-1 -0.01741 0.00000 0.00000 0.04369 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 -0.00353 0.00000 0.00000 0.00418
63 12F+1 0.00000 0.00000 -0.00320 0.00000 0.00000
64 12F-1 0.00315 0.00000 0.00000 -0.00320 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.48209 0.48209 0.50033 0.50033 0.50973
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4 4S 0.00000 0.00000 0.00000 0.00000 -0.16745
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6 6PX 0.00000 -0.01190 0.00000 0.00000 0.00000
7 6PY -0.01190 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.02969
9 7PX 0.00000 0.13924 0.00000 0.00000 0.00000
10 7PY 0.13924 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 1.73077
12 8PX 0.00000 -0.05959 0.00000 0.00000 0.00000
13 8PY -0.05959 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.15430
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47 8PY -0.01811 0.00000 0.00000 0.00000 0.00000
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49 9PX 0.00000 -0.36191 0.00000 0.00000 0.00000
50 9PY -0.36191 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 2.38390
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53 10D+1 0.00000 -0.06547 0.00000 0.00000 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.53663 0.53663 0.54662 0.54662 0.55875
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47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.07028
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51 9PZ 0.00000 0.00000 0.00000 0.00000 0.80637
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53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 10D+2 0.00000 0.05325 0.00000 0.00000 0.00000
56 10D-2 0.05325 0.00000 0.00000 0.00000 0.00000
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58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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61 11D-2 0.20623 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00598
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66 12F-2 -0.00420 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00375 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00375 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 0.59389 0.59389 0.67777 0.67777 0.83109
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.01891
2 2S 0.00000 0.00000 0.00000 0.00000 0.21515
3 3S 0.00000 0.00000 0.00000 0.00000 0.49255
4 4S 0.00000 0.00000 0.00000 0.00000 -0.14937
5 5S 0.00000 0.00000 0.00000 0.00000 -0.63432
6 6PX 0.00000 0.00197 0.00000 -0.01362 0.00000
7 6PY 0.00197 0.00000 -0.01362 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.08803
9 7PX 0.00000 -0.01412 0.00000 -0.01762 0.00000
10 7PY -0.01412 0.00000 -0.01762 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.31014
12 8PX 0.00000 0.40344 0.00000 -0.40315 0.00000
13 8PY 0.40344 0.00000 -0.40315 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.55437
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30 12F-1 1.12456 0.00000 0.08866 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.02630
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37 3S 0.00000 0.00000 0.00000 0.00000 -0.53706
38 4S 0.00000 0.00000 0.00000 0.00000 -0.01385
39 5S 0.00000 0.00000 0.00000 0.00000 1.38026
40 6PX 0.00000 0.00729 0.00000 0.14347 0.00000
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43 7PX 0.00000 0.13301 0.00000 -1.25625 0.00000
44 7PY 0.13301 0.00000 -1.25625 0.00000 0.00000
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46 8PX 0.00000 -0.02665 0.00000 -0.03514 0.00000
47 8PY -0.02665 0.00000 -0.03514 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01281
49 9PX 0.00000 -0.99078 0.00000 1.66320 0.00000
50 9PY -0.99078 0.00000 1.66320 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.94563
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.13005
53 10D+1 0.00000 -0.10671 0.00000 -0.00562 0.00000
54 10D-1 -0.10671 0.00000 -0.00562 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 -0.71686
58 11D+1 0.00000 -0.10077 0.00000 0.03066 0.00000
59 11D-1 -0.10077 0.00000 0.03066 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.01269
63 12F+1 0.00000 -0.01607 0.00000 -0.00119 0.00000
64 12F-1 -0.01607 0.00000 -0.00119 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 0.83801 0.83801 0.93494 1.04268 1.04268
1 1 Na 1S 0.00000 0.00000 0.01633 0.00000 0.00000
2 2S 0.00000 0.00000 -0.01785 0.00000 0.00000
3 3S 0.00000 0.00000 0.97984 0.00000 0.00000
4 4S 0.00000 0.00000 -0.17616 0.00000 0.00000
5 5S 0.00000 0.00000 -0.31794 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.04120
7 6PY 0.00000 0.00000 0.00000 0.04120 0.00000
8 6PZ 0.00000 0.00000 -0.09527 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.49454
10 7PY 0.00000 0.00000 0.00000 -0.49454 0.00000
11 7PZ 0.00000 0.00000 1.35705 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.09037
13 8PY 0.00000 0.00000 0.00000 -0.09037 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00892 0.00000
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25 11D-1 0.00000 0.00000 0.00000 -0.15317 0.00000
26 11D+2 0.00000 -0.04696 0.00000 0.00000 0.00000
27 11D-2 -0.04696 0.00000 0.00000 0.00000 0.00000
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31 12F+2 0.00000 -0.44477 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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42 6PZ 0.00000 0.00000 -0.09478 0.00000 0.00000
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44 7PY 0.00000 0.00000 0.00000 -0.21980 0.00000
45 7PZ 0.00000 0.00000 1.01991 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.01887
47 8PY 0.00000 0.00000 0.00000 0.01887 0.00000
48 8PZ 0.00000 0.00000 0.01804 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 1.10465
50 9PY 0.00000 0.00000 0.00000 1.10465 0.00000
51 9PZ 0.00000 0.00000 0.03334 0.00000 0.00000
52 10D 0 0.00000 0.00000 -0.00849 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 -0.18067
54 10D-1 0.00000 0.00000 0.00000 -0.18067 0.00000
55 10D+2 0.00000 0.15503 0.00000 0.00000 0.00000
56 10D-2 0.15503 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 -0.56864 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 -1.06684
59 11D-1 0.00000 0.00000 0.00000 -1.06684 0.00000
60 11D+2 0.00000 0.90043 0.00000 0.00000 0.00000
61 11D-2 0.90043 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.01372 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00741
64 12F-1 0.00000 0.00000 0.00000 -0.00741 0.00000
65 12F+2 0.00000 0.00408 0.00000 0.00000 0.00000
66 12F-2 0.00408 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 1.42474 1.79182 2.39222 2.39222 2.46618
1 1 Na 1S -0.04803 0.07780 0.00000 0.00000 0.00000
2 2S 0.22031 -1.65873 0.00000 0.00000 0.00000
3 3S -3.53018 -2.74968 0.00000 0.00000 0.00000
4 4S 0.06840 2.29170 0.00000 0.00000 0.00000
5 5S 0.61048 0.79893 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00635
8 6PZ 0.00686 0.02946 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.10734
11 7PZ -3.46492 -1.56910 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 -0.04936
14 8PZ -0.09769 -0.25932 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.02230
17 9PZ 0.13743 0.13554 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.05513 0.00000
27 11D-2 0.00000 0.00000 0.05513 0.00000 0.00000
28 12F 0 -0.90755 -0.60969 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12F+2 0.00000 0.00000 0.00000 0.11122 0.00000
32 12F-2 0.00000 0.00000 0.11122 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 2S -0.34432 -0.10741 0.00000 0.00000 0.00000
37 3S -2.31074 -0.76767 0.00000 0.00000 0.00000
38 4S -0.28160 -0.17259 0.00000 0.00000 0.00000
39 5S 6.43444 3.00755 0.00000 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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42 6PZ 0.07524 0.04969 0.00000 0.00000 0.00000
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44 7PY 0.00000 0.00000 0.00000 0.00000 0.10572
45 7PZ -0.16537 -0.24437 0.00000 0.00000 0.00000
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47 8PY 0.00000 0.00000 0.00000 0.00000 -0.15055
48 8PZ -0.12588 -0.07736 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.19516
51 9PZ -2.63608 -1.06658 0.00000 0.00000 0.00000
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53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 10D+2 0.00000 0.00000 0.00000 1.22525 0.00000
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58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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60 11D+2 0.00000 0.00000 0.00000 -0.89250 0.00000
61 11D-2 0.00000 0.00000 -0.89250 0.00000 0.00000
62 12F 0 0.01463 -0.10606 0.00000 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 2.46618 2.49349 2.52818 2.52818 2.54920
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.01670 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.20726 0.00000 0.00000 0.00000
15 9PX 0.02230 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.07139 0.00000 0.00000 0.00000
29 12F+1 -0.16077 0.00000 0.00000 0.00000 0.00000
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32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 -0.02950 0.00000
34 12F-3 0.00000 0.00000 -0.02950 0.00000 0.00000
35 2 Cl 1S 0.00000 -0.01073 0.00000 0.00000 0.00000
36 2S 0.00000 0.01253 0.00000 0.00000 0.00000
37 3S 0.00000 -0.19081 0.00000 0.00000 0.00000
38 4S 0.00000 -0.11994 0.00000 0.00000 0.00000
39 5S 0.00000 0.78076 0.00000 0.00000 0.00000
40 6PX 0.05183 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.02574 0.00000 0.00000 0.00000
43 7PX 0.10572 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.08925 0.00000 0.00000 0.00000
46 8PX -0.15055 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 -0.07223 0.00000 0.00000 0.00000
49 9PX 0.19516 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 -0.57822 0.00000 0.00000 0.00000
52 10D 0 0.00000 -0.75715 0.00000 0.00000 0.00000
53 10D+1 0.91090 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.22603
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.69724 0.00000 0.00000 0.00000
58 11D+1 -0.76538 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 -0.19386
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.79463 0.00000 0.00000 0.00000
63 12F+1 -0.67792 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.99137
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 1.00032 0.00000
68 12F-3 0.00000 0.00000 1.00032 0.00000 0.00000
61 62 63 64 65
V V V V V
Eigenvalues -- 2.54920 2.62194 2.65552 2.65552 2.75627
1 1 Na 1S 0.00000 -0.02377 0.00000 0.00000 0.00000
2 2S 0.00000 0.30120 0.00000 0.00000 0.00000
3 3S 0.00000 -1.17071 0.00000 0.00000 0.00000
4 4S 0.00000 -0.33649 0.00000 0.00000 0.00000
5 5S 0.00000 0.36417 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.01856 0.00000
7 6PY 0.00000 0.00000 -0.01856 0.00000 0.00414
8 6PZ 0.00000 -0.06265 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.30218 0.00000
10 7PY 0.00000 0.00000 0.30218 0.00000 0.07348
11 7PZ 0.00000 -1.30142 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.05257 0.00000
13 8PY 0.00000 0.00000 -0.05257 0.00000 0.17427
14 8PZ 0.00000 0.37144 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.02139 0.00000
16 9PY 0.00000 0.00000 0.02139 0.00000 -0.02681
17 9PZ 0.00000 -0.05070 0.00000 0.00000 0.00000
18 10D 0 0.00000 -0.73569 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.43985 0.00000
20 10D-1 0.00000 0.00000 0.43985 0.00000 -0.01285
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.07364 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.14743 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.03388 0.00000
25 11D-1 0.00000 0.00000 -0.03388 0.00000 0.25539
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 -0.01465 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.20485 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.35860 0.00000
30 12F-1 0.00000 0.00000 0.35860 0.00000 0.07847
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.12630 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Cl 1S 0.00000 -0.02057 0.00000 0.00000 0.00000
36 2S 0.00000 0.05501 0.00000 0.00000 0.00000
37 3S 0.00000 -0.32693 0.00000 0.00000 0.00000
38 4S 0.00000 -0.27142 0.00000 0.00000 0.00000
39 5S 0.00000 1.50517 0.00000 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.11364 0.00000
41 6PY 0.00000 0.00000 -0.11364 0.00000 0.63419
42 6PZ 0.00000 0.14200 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 -0.28948 0.00000
44 7PY 0.00000 0.00000 -0.28948 0.00000 2.08734
45 7PZ 0.00000 0.46992 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.33944 0.00000
47 8PY 0.00000 0.00000 0.33944 0.00000 -1.93302
48 8PZ 0.00000 -0.42280 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 -0.31718 0.00000
50 9PY 0.00000 0.00000 -0.31718 0.00000 -1.05914
51 9PZ 0.00000 -1.23186 0.00000 0.00000 0.00000
52 10D 0 0.00000 -1.00149 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 -0.88017 0.00000
54 10D-1 0.00000 0.00000 -0.88017 0.00000 -0.24731
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.22603 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 1.03587 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.90758 0.00000
59 11D-1 0.00000 0.00000 0.90758 0.00000 0.26110
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 -0.19386 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 -0.59783 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 -0.75197 0.00000
64 12F-1 0.00000 0.00000 -0.75197 0.00000 -0.07751
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.99137 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68
V V V
Eigenvalues -- 2.75627 2.94798 5.70142
1 1 Na 1S 0.00000 -0.01237 -0.01219
2 2S 0.00000 -0.09510 -0.13911
3 3S 0.00000 -1.57727 -2.47466
4 4S 0.00000 0.36555 0.36956
5 5S 0.00000 0.29630 0.36154
6 6PX 0.00414 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.03918 -0.03298
9 7PX 0.07348 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000
11 7PZ 0.00000 -1.66346 -2.13708
12 8PX 0.17427 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.09827 -0.35376
15 9PX -0.02681 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.04753 0.15900
18 10D 0 0.00000 -1.19018 -1.08373
19 10D+1 -0.01285 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.10738 -0.45766
24 11D+1 0.25539 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.68453 -0.52124
29 12F+1 0.07847 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000
35 2 Cl 1S 0.00000 -0.02067 -0.06812
36 2S 0.00000 0.03075 -3.24297
37 3S 0.00000 -0.37972 -5.18546
38 4S 0.00000 -0.29874 4.08679
39 5S 0.00000 2.49117 5.67879
40 6PX 0.63419 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000
42 6PZ 0.00000 -0.63935 -0.04004
43 7PX 2.08734 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000
45 7PZ 0.00000 -2.42699 -0.20840
46 8PX -1.93302 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000
48 8PZ 0.00000 2.01175 0.15173
49 9PX -1.05914 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000
51 9PZ 0.00000 -0.22194 -1.71759
52 10D 0 0.00000 -0.28446 -0.23007
53 10D+1 -0.24731 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.54733 0.59035
58 11D+1 0.26110 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000
62 12F 0 0.00000 -0.13081 -0.06432
63 12F+1 -0.07751 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Na 1S 1.06000
2 2S -0.20140 0.67668
3 3S 0.00359 -0.01496 0.03827
4 4S -0.06147 0.20665 -0.01089 0.06427
5 5S -0.00068 0.00294 -0.00863 0.00232 0.00203
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00235 0.01400 -0.03262 -0.00069 0.00794
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00319 -0.01192 0.01840 -0.00665 -0.00404
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.00051 0.00178 -0.00152 0.00079 0.00043
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00008 0.00045 -0.00211 0.00050 0.00050
18 10D 0 0.00180 -0.00684 0.01098 -0.00382 -0.00243
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00029 0.00129 -0.00340 0.00096 0.00086
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00069 -0.00253 0.00336 -0.00130 -0.00072
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Cl 1S 0.00035 -0.00138 0.00321 -0.00093 0.00007
36 2S -0.00119 0.00480 -0.01150 0.00329 -0.00036
37 3S 0.00267 -0.01057 0.01982 -0.00642 0.00080
38 4S 0.00027 -0.00101 0.00124 -0.00050 0.00031
39 5S -0.00080 0.00214 0.00279 0.00015 0.00300
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00387 -0.01681 0.04428 -0.01241 -0.01064
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ -0.00754 0.03289 -0.09508 0.02630 0.02239
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ -0.00393 0.01666 -0.04487 0.01275 0.01059
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ -0.00482 0.02132 -0.06408 0.01748 0.01523
52 10D 0 0.00005 -0.00023 0.00097 -0.00025 -0.00022
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00002 -0.00036 0.00354 -0.00073 -0.00079
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 -0.00003 0.00015 -0.00076 0.00018 0.00017
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.99990
7 6PY 0.00000 0.99990
8 6PZ 0.00000 0.00000 1.00688
9 7PX 0.00046 0.00000 0.00000 0.00130
10 7PY 0.00000 0.00046 0.00000 0.00000 0.00130
11 7PZ 0.00000 0.00000 -0.01684 0.00000 0.00000
12 8PX 0.00027 0.00000 0.00000 0.00123 0.00000
13 8PY 0.00000 0.00027 0.00000 0.00000 0.00123
14 8PZ 0.00000 0.00000 0.00168 0.00000 0.00000
15 9PX -0.00072 0.00000 0.00000 0.00016 0.00000
16 9PY 0.00000 -0.00072 0.00000 0.00000 0.00016
17 9PZ 0.00000 0.00000 0.00084 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.01628 0.00000 0.00000
19 10D+1 -0.00662 0.00000 0.00000 0.00075 0.00000
20 10D-1 0.00000 -0.00662 0.00000 0.00000 0.00075
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00295 0.00000 0.00000
24 11D+1 0.00197 0.00000 0.00000 0.00103 0.00000
25 11D-1 0.00000 0.00197 0.00000 0.00000 0.00103
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 -0.00518 0.00000 0.00000
29 12F+1 -0.00115 0.00000 0.00000 0.00051 0.00000
30 12F-1 0.00000 -0.00115 0.00000 0.00000 0.00051
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Cl 1S 0.00000 0.00000 -0.00232 0.00000 0.00000
36 2S 0.00000 0.00000 0.00812 0.00000 0.00000
37 3S 0.00000 0.00000 -0.01825 0.00000 0.00000
38 4S 0.00000 0.00000 -0.00213 0.00000 0.00000
39 5S 0.00000 0.00000 0.00490 0.00000 0.00000
40 6PX 0.00664 0.00000 0.00000 -0.00882 0.00000
41 6PY 0.00000 0.00664 0.00000 0.00000 -0.00882
42 6PZ 0.00000 0.00000 -0.01655 0.00000 0.00000
43 7PX -0.01303 0.00000 0.00000 0.01830 0.00000
44 7PY 0.00000 -0.01303 0.00000 0.00000 0.01830
45 7PZ 0.00000 0.00000 0.03213 0.00000 0.00000
46 8PX -0.00684 0.00000 0.00000 0.00863 0.00000
47 8PY 0.00000 -0.00684 0.00000 0.00000 0.00863
48 8PZ 0.00000 0.00000 0.01715 0.00000 0.00000
49 9PX -0.01029 0.00000 0.00000 0.01346 0.00000
50 9PY 0.00000 -0.01029 0.00000 0.00000 0.01346
51 9PZ 0.00000 0.00000 0.02054 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00093 0.00000 0.00000
53 10D+1 -0.00002 0.00000 0.00000 -0.00016 0.00000
54 10D-1 0.00000 -0.00002 0.00000 0.00000 -0.00016
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00044 0.00000 0.00000
58 11D+1 -0.00115 0.00000 0.00000 -0.00049 0.00000
59 11D-1 0.00000 -0.00115 0.00000 0.00000 -0.00049
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00010 0.00000 0.00000
63 12F+1 0.00025 0.00000 0.00000 0.00010 0.00000
64 12F-1 0.00000 0.00025 0.00000 0.00000 0.00010
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00904
12 8PX 0.00000 0.00117
13 8PY 0.00000 0.00000 0.00117
14 8PZ -0.00062 0.00000 0.00000 0.00016
15 9PX 0.00000 0.00015 0.00000 0.00000 0.00002
16 9PY 0.00000 0.00000 0.00015 0.00000 0.00000
17 9PZ -0.00097 0.00000 0.00000 0.00011 0.00000
18 10D 0 0.00537 0.00000 0.00000 -0.00039 0.00000
19 10D+1 0.00000 0.00071 0.00000 0.00000 0.00010
20 10D-1 0.00000 0.00000 0.00071 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00150 0.00000 0.00000 0.00024 0.00000
24 11D+1 0.00000 0.00098 0.00000 0.00000 0.00012
25 11D-1 0.00000 0.00000 0.00098 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00169 0.00000 0.00000 -0.00009 0.00000
29 12F+1 0.00000 0.00049 0.00000 0.00000 0.00006
30 12F-1 0.00000 0.00000 0.00049 0.00000 0.00000
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32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Cl 1S 0.00267 0.00000 0.00000 0.00080 0.00000
36 2S -0.00966 0.00000 0.00000 -0.00292 0.00000
37 3S 0.01675 0.00000 0.00000 0.00487 0.00000
38 4S 0.00139 0.00000 0.00000 0.00056 0.00000
39 5S 0.00626 0.00000 0.00000 0.00380 0.00000
40 6PX 0.00000 -0.00878 0.00000 0.00000 -0.00101
41 6PY 0.00000 0.00000 -0.00878 0.00000 0.00000
42 6PZ 0.01935 0.00000 0.00000 -0.00229 0.00000
43 7PX 0.00000 0.01741 0.00000 0.00000 0.00223
44 7PY 0.00000 0.00000 0.01741 0.00000 0.00000
45 7PZ -0.04430 0.00000 0.00000 0.00479 0.00000
46 8PX 0.00000 0.00819 0.00000 0.00000 0.00106
47 8PY 0.00000 0.00000 0.00819 0.00000 0.00000
48 8PZ -0.02094 0.00000 0.00000 0.00230 0.00000
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50 9PY 0.00000 0.00000 0.01280 0.00000 0.00000
51 9PZ -0.02966 0.00000 0.00000 0.00338 0.00000
52 10D 0 0.00047 0.00000 0.00000 -0.00004 0.00000
53 10D+1 0.00000 -0.00015 0.00000 0.00000 -0.00002
54 10D-1 0.00000 0.00000 -0.00015 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00170 0.00000 0.00000 -0.00013 0.00000
58 11D+1 0.00000 -0.00047 0.00000 0.00000 -0.00006
59 11D-1 0.00000 0.00000 -0.00047 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 -0.00037 0.00000 0.00000 0.00002 0.00000
63 12F+1 0.00000 0.00009 0.00000 0.00000 0.00001
64 12F-1 0.00000 0.00000 0.00009 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00002
17 9PZ 0.00000 0.00013
18 10D 0 0.00000 -0.00058 0.00324
19 10D+1 0.00000 0.00000 0.00000 0.00048
20 10D-1 0.00010 0.00000 0.00000 0.00000 0.00048
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00022 -0.00091 0.00000 0.00000
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25 11D-1 0.00012 0.00000 0.00000 0.00000 0.00059
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 3S 0.00000 0.00000 0.00455 0.00000 0.00000
38 4S 0.00000 0.00000 0.00043 0.00000 0.00000
39 5S 0.00000 0.00000 0.00215 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.00348 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08496
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37 3S 0.00000 0.00000 0.00000 0.00000 0.05118
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39 5S 0.00000 0.00000 0.00000 0.00000 0.03116
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45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00146
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00114
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51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00258
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00010
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55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 37 38 39 40
36 2S 1.05256
37 3S -0.19044 0.34655
38 4S 0.05767 0.03835 0.01081
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64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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41 6PY 1.00688
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45 7PZ 0.00000 -0.12772 0.00000 0.00000 0.24998
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48 8PZ 0.00000 -0.00024 0.00000 0.00000 0.11760
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50 9PY -0.08939 0.00000 0.00000 0.18999 0.00000
51 9PZ 0.00000 -0.08199 0.00000 0.00000 0.17013
52 10D 0 0.00000 0.00090 0.00000 0.00000 -0.00247
53 10D+1 0.00000 0.00000 -0.00219 0.00000 0.00000
54 10D-1 0.00095 0.00000 0.00000 -0.00219 0.00000
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58 11D+1 0.00000 0.00000 -0.00689 0.00000 0.00000
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63 12F+1 0.00000 0.00000 0.00136 0.00000 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8PX 0.06090
47 8PY 0.00000 0.06090
48 8PZ 0.00000 0.00000 0.05916
49 9PX 0.08978 0.00000 0.00000 0.13976
50 9PY 0.00000 0.08978 0.00000 0.00000 0.13976
51 9PZ 0.00000 0.00000 0.08041 0.00000 0.00000
52 10D 0 0.00000 0.00000 -0.00117 0.00000 0.00000
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 12F 0 0.00000 0.00000 0.00087 0.00000 0.00000
63 12F+1 0.00064 0.00000 0.00000 0.00100 0.00000
64 12F-1 0.00000 0.00064 0.00000 0.00000 0.00100
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9PZ 0.11605
52 10D 0 -0.00166 0.00003
53 10D+1 0.00000 0.00000 0.00002
54 10D-1 0.00000 0.00000 0.00000 0.00002
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 -0.00598 0.00010 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00006 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00006 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00125 -0.00002 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10D-2 0.00000
57 11D 0 0.00000 0.00034
58 11D+1 0.00000 0.00000 0.00019
59 11D-1 0.00000 0.00000 0.00000 0.00019
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 -0.00007 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 -0.00004 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 -0.00004 0.00000
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66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 11D-2 0.00000
62 12F 0 0.00000 0.00002
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64 12F-1 0.00000 0.00000 0.00000 0.00001
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68
66 12F-2 0.00000
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68 12F-3 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Na 1S 1.06000
2 2S -0.20140 0.67668
3 3S 0.00359 -0.01496 0.03827
4 4S -0.06147 0.20665 -0.01089 0.06427
5 5S -0.00068 0.00294 -0.00863 0.00232 0.00203
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00235 0.01400 -0.03262 -0.00069 0.00794
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00319 -0.01192 0.01840 -0.00665 -0.00404
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.00051 0.00178 -0.00152 0.00079 0.00043
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00008 0.00045 -0.00211 0.00050 0.00050
18 10D 0 0.00180 -0.00684 0.01098 -0.00382 -0.00243
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00029 0.00129 -0.00340 0.00096 0.00086
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00069 -0.00253 0.00336 -0.00130 -0.00072
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Cl 1S 0.00035 -0.00138 0.00321 -0.00093 0.00007
36 2S -0.00119 0.00480 -0.01150 0.00329 -0.00036
37 3S 0.00267 -0.01057 0.01982 -0.00642 0.00080
38 4S 0.00027 -0.00101 0.00124 -0.00050 0.00031
39 5S -0.00080 0.00214 0.00279 0.00015 0.00300
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00387 -0.01681 0.04428 -0.01241 -0.01064
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45 7PZ -0.00754 0.03289 -0.09508 0.02630 0.02239
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47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ -0.00393 0.01666 -0.04487 0.01275 0.01059
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ -0.00482 0.02132 -0.06408 0.01748 0.01523
52 10D 0 0.00005 -0.00023 0.00097 -0.00025 -0.00022
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00002 -0.00036 0.00354 -0.00073 -0.00079
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 -0.00003 0.00015 -0.00076 0.00018 0.00017
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.99990
7 6PY 0.00000 0.99990
8 6PZ 0.00000 0.00000 1.00688
9 7PX 0.00046 0.00000 0.00000 0.00130
10 7PY 0.00000 0.00046 0.00000 0.00000 0.00130
11 7PZ 0.00000 0.00000 -0.01684 0.00000 0.00000
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51 9PZ 0.11605
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Full Mulliken population analysis:
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1 1 Na 1S 2.12000
2 2S -0.10062 1.35337
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6 6PX 1.99980
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16 9PY 0.00004
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56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00002 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00011 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00011
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16993
36 2S 0.00000 0.00000 0.00000 0.00000 -0.16336
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00417
38 4S 0.00000 0.00000 0.00000 0.00000 -0.00506
39 5S 0.00000 0.00000 0.00000 0.00000 0.00244
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 2.10512
37 3S -0.05771 0.69309
38 4S 0.08561 0.05299 0.02161
39 5S -0.06228 0.39817 0.03141 0.31925
40 6PX 0.00000 0.00000 0.00000 0.00000 2.01377
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.04038
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 -0.00193
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.01013
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 6PY 2.01377
42 6PZ 0.00000 2.01112
43 7PX 0.00000 0.00000 0.51674
44 7PY -0.04038 0.00000 0.00000 0.51674
45 7PZ 0.00000 -0.03964 0.00000 0.00000 0.49996
46 8PX 0.00000 0.00000 0.17971 0.00000 0.00000
47 8PY -0.00193 0.00000 0.00000 0.17971 0.00000
48 8PZ 0.00000 -0.00022 0.00000 0.00000 0.17386
49 9PX 0.00000 0.00000 0.26930 0.00000 0.00000
50 9PY -0.01013 0.00000 0.00000 0.26930 0.00000
51 9PZ 0.00000 -0.00929 0.00000 0.00000 0.24114
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8PX 0.12180
47 8PY 0.00000 0.12180
48 8PZ 0.00000 0.00000 0.11831
49 9PX 0.05724 0.00000 0.00000 0.27951
50 9PY 0.00000 0.05724 0.00000 0.00000 0.27951
51 9PZ 0.00000 0.00000 0.05127 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9PZ 0.23209
52 10D 0 0.00000 0.00006
53 10D+1 0.00000 0.00000 0.00004
54 10D-1 0.00000 0.00000 0.00000 0.00004
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00011 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00007 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00007 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10D-2 0.00000
57 11D 0 0.00000 0.00068
58 11D+1 0.00000 0.00000 0.00037
59 11D-1 0.00000 0.00000 0.00000 0.00037
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 11D-2 0.00000
62 12F 0 0.00000 0.00003
63 12F+1 0.00000 0.00000 0.00001
64 12F-1 0.00000 0.00000 0.00000 0.00001
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68
66 12F-2 0.00000
67 12F+3 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Na 1S 1.99999 1.00000 1.00000 0.00000
2 2S 1.57353 0.78677 0.78677 0.00000
3 3S 0.13819 0.06910 0.06910 0.00000
4 4S 0.42016 0.21008 0.21008 0.00000
5 5S -0.01578 -0.00789 -0.00789 0.00000
6 6PX 1.99913 0.99956 0.99956 0.00000
7 6PY 1.99913 0.99956 0.99956 0.00000
8 6PZ 1.99975 0.99988 0.99988 0.00000
9 7PX 0.01884 0.00942 0.00942 0.00000
10 7PY 0.01884 0.00942 0.00942 0.00000
11 7PZ 0.07686 0.03843 0.03843 0.00000
12 8PX 0.01857 0.00929 0.00929 0.00000
13 8PY 0.01857 0.00929 0.00929 0.00000
14 8PZ 0.00606 0.00303 0.00303 0.00000
15 9PX 0.00141 0.00071 0.00071 0.00000
16 9PY 0.00141 0.00071 0.00071 0.00000
17 9PZ 0.00184 0.00092 0.00092 0.00000
18 10D 0 0.03707 0.01854 0.01854 0.00000
19 10D+1 0.01462 0.00731 0.00731 0.00000
20 10D-1 0.01462 0.00731 0.00731 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00757 0.00378 0.00378 0.00000
24 11D+1 0.02337 0.01169 0.01169 0.00000
25 11D-1 0.02337 0.01169 0.01169 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00801 0.00400 0.00400 0.00000
29 12F+1 0.01127 0.00564 0.00564 0.00000
30 12F-1 0.01127 0.00564 0.00564 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 Cl 1S 1.99998 0.99999 0.99999 0.00000
36 2S 1.90217 0.95108 0.95108 0.00000
37 3S 1.11872 0.55936 0.55936 0.00000
38 4S 0.18854 0.09427 0.09427 0.00000
39 5S 0.71270 0.35635 0.35635 0.00000
40 6PX 1.96055 0.98027 0.98027 0.00000
41 6PY 1.96055 0.98027 0.98027 0.00000
42 6PZ 1.96004 0.98002 0.98002 0.00000
43 7PX 0.95264 0.47632 0.47632 0.00000
44 7PY 0.95264 0.47632 0.47632 0.00000
45 7PZ 0.93513 0.46757 0.46757 0.00000
46 8PX 0.36155 0.18078 0.18078 0.00000
47 8PY 0.36155 0.18078 0.18078 0.00000
48 8PZ 0.35562 0.17781 0.17781 0.00000
49 9PX 0.63677 0.31838 0.31838 0.00000
50 9PY 0.63677 0.31838 0.31838 0.00000
51 9PZ 0.57180 0.28590 0.28590 0.00000
52 10D 0 0.00026 0.00013 0.00013 0.00000
53 10D+1 0.00015 0.00008 0.00008 0.00000
54 10D-1 0.00015 0.00008 0.00008 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00174 0.00087 0.00087 0.00000
58 11D+1 0.00109 0.00054 0.00054 0.00000
59 11D-1 0.00109 0.00054 0.00054 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00004 0.00002 0.00002 0.00000
63 12F+1 0.00004 0.00002 0.00002 0.00000
64 12F-1 0.00004 0.00002 0.00002 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Na 10.097227 0.330456
2 Cl 0.330456 17.241861
Atomic-Atomic Spin Densities.
1 2
1 Na 0.000000 0.000000
2 Cl 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Na 0.572317 0.000000
2 Cl -0.572317 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Na 0.572317 0.000000
2 Cl -0.572317 0.000000
Electronic spatial extent (au): <R**2>= 169.3378
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -9.2291 Tot= 9.2291
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -19.2230 YY= -19.2230 ZZ= -10.5387
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.8948 YY= -2.8948 ZZ= 5.7896
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -42.2310 XYY= 0.0000
XXY= 0.0000 XXZ= -9.1054 XZZ= 0.0000 YZZ= 0.0000
YYZ= -9.1054 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -24.7130 YYYY= -24.7130 ZZZZ= -111.5753 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.2377 XXZZ= -25.8705 YYZZ= -25.8705
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.191699366092D+01 E-N=-1.570713558738D+03 KE= 6.215026230719D+02
Symmetry A1 KE= 5.072106207084D+02
Symmetry A2 KE= 3.499338798273D-52
Symmetry B1 KE= 5.714600118172D+01
Symmetry B2 KE= 5.714600118172D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.699674 137.134277
2 O -40.500102 56.274155
3 O -10.425577 21.787835
4 O -7.891746 20.642812
5 O -7.891490 20.647225
6 O -7.891490 20.647225
7 O -2.821588 6.834351
8 O -1.544389 5.893621
9 O -1.544389 5.893621
10 O -1.544114 5.884263
11 O -0.939847 2.952265
12 O -0.367864 2.095353
13 O -0.351397 2.032155
14 O -0.351397 2.032155
15 V -0.016772 0.152064
16 V 0.024221 0.065322
17 V 0.024221 0.065322
18 V 0.043541 0.106440
19 V 0.086635 0.185018
20 V 0.086635 0.185018
21 V 0.099759 0.232596
22 V 0.140260 0.467038
23 V 0.162973 0.203261
24 V 0.162973 0.203261
25 V 0.202564 0.357433
26 V 0.202564 0.357433
27 V 0.237330 0.433088
28 V 0.303708 0.718637
29 V 0.303708 0.718637
30 V 0.359570 0.888154
31 V 0.482088 0.665527
32 V 0.482088 0.665527
33 V 0.500326 0.641122
34 V 0.500326 0.641122
35 V 0.509727 1.007398
36 V 0.536625 0.668019
37 V 0.536625 0.668019
38 V 0.546619 0.628663
39 V 0.546619 0.628663
40 V 0.558754 0.804070
41 V 0.593889 0.779435
42 V 0.593889 0.779435
43 V 0.677773 1.616802
44 V 0.677773 1.616802
45 V 0.831094 1.728247
46 V 0.838013 1.395055
47 V 0.838013 1.395055
48 V 0.934938 2.292083
49 V 1.042677 1.642174
50 V 1.042677 1.642174
51 V 1.424740 3.451218
52 V 1.791819 5.770086
53 V 2.392215 4.173557
54 V 2.392215 4.173557
55 V 2.466178 3.739264
56 V 2.466178 3.739264
57 V 2.493491 3.573360
58 V 2.528176 3.178837
59 V 2.528176 3.178837
60 V 2.549202 3.245432
61 V 2.549202 3.245432
62 V 2.621943 4.457671
63 V 2.655517 3.994169
64 V 2.655517 3.994169
65 V 2.756273 8.587334
66 V 2.756273 8.587334
67 V 2.947981 8.763651
68 V 5.701424 15.016953
Total kinetic energy from orbitals= 6.215026230719D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Na(23) 0.00000 0.00000 0.00000 0.00000
2 Cl(35) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 04:36:10 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1Na1\LOOS\27-Mar-2019\0
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.3607642\\Ve
rsion=ES64L-G09RevD.01\State=1-SG\HF=-621.4535391\MP2=-621.6543789\MP3
=-621.6717204\PUHF=-621.4535391\PMP2-0=-621.6543789\MP4SDQ=-621.670670
3\CCSD=-621.6703052\CCSD(T)=-621.6784103\RMSD=2.437e-09\PG=C*V [C*(Na1
Cl1)]\\@
THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE
MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE
WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE
DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE
LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED
TO BE SOLUBLE.
-- P. A. M. DIRAC, 1929
Job cpu time: 0 days 0 hours 1 minutes 17.5 seconds.
File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 04:36:10 2019.
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